SMILES:S(=O)(=O)(c1c2c(c(N(C)C)ccc2)ccc1)O	

FORMULA: C12H13NO3S
MASS: 251.3015
EXACT MASS: 251.0616143
INTERATOMIC DISTANCES

              S   1      C   2      C   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   C   2    1.3333     0.0000 
   C   3    2.3013     1.3235     0.0000 
   C   4    3.5129     2.2941     1.3250     0.0000 
   C   5    4.6012     3.5093     2.2999     1.3293     0.0000 
   O   6    1.3333     1.8856     3.1826     4.1441     5.3917     0.0000 
   O   7    1.3292     1.8827     2.0042     3.3259     4.1030     2.6625 
   N   8    5.7950     4.6012     3.5183     2.3071     1.3333     6.4406 
   O   9    1.3292     2.6625     3.5169     4.7891     5.7912     1.8827 
   C  10    3.9875     2.6542     2.2978     1.3256     2.2958     4.2045 
   C  11    2.6549     2.2958     1.3272     2.2962     2.6542     3.8663 
   C  12    2.3076     1.3344     2.3041     2.6579     3.9872     2.0035 
   C  13    4.7886     3.9815     2.6580     2.3042     1.3329     5.8230 
   C  14    3.9857     3.5130     2.3042     2.6580     2.3020     5.1830 
   C  15    3.5170     2.3004     2.6579     2.3041     3.5179     3.3254 
   C  16    6.0920     4.7891     3.9875     2.6625     2.3034     6.4766 
   C  17    6.9067     5.7901     4.6054     3.5211     2.3055     7.6603 

              O   7      N   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   N   8    5.4079     0.0000 
   O   9    1.8798     7.0351     0.0000 
   C  10    4.2032     2.6549     5.3167     0.0000 
   C  11    1.6468     3.9875     3.5156     3.5093     0.0000 
   C  12    3.1892     4.7944     3.5210     2.3040     3.5171     0.0000 
   C  13    3.9402     2.3092     5.7901     3.5138     2.2983     4.7950 
   C  14    2.9122     3.5196     4.7915     3.9836     1.3308     4.6083 
   C  15    4.1491     3.9913     4.7921     1.3365     3.9851     1.3250 
   C  16    5.9861     1.3272     7.4017     2.3013     4.7901     4.6053 
   C  17    6.3480     1.3308     8.0855     3.9857     4.7911     6.0940 

              C  13      C  14      C  15      C  16      C  17
              -------------------------------------------------------
   C  13    0.0000 
   C  14    1.3250     0.0000 
   C  15    4.6083     4.7950     0.0000 
   C  16    3.5211     4.6054     3.5210     0.0000 
   C  17    2.6625     3.9875     5.3222     2.3042     0.0000 



ATOMIC CHARGES
   S   1    0.1408426683
   C   2    0.1362678359
   C   3    0.0208435740
   C   4    0.0146548712
   C   5    0.0479366967
   O   6   -0.1396677990
   O   7   -0.1396677990
   N   8   -0.3040652810
   O   9   -0.0426197756
   C  10    0.0013080924
   C  11    0.0014446490
   C  12    0.0209794537
   C  13    0.0145189906
   C  14    0.0013087390
   C  15    0.0014440029
   C  16    0.1122355404
   C  17    0.1122355404


BOND ANGLES
   4   10   15  Car  Car  Car    119.882
  10   15   12  Car  Car  Car    119.924
   5   13   14  Car  Car  Car    120.012
  13   14   11  Car  Car  Car    119.855
  15   10    4  Car  Car  Car    119.882
  10    4    3  Car  Car  Car    120.194
  14   13    5  Car  Car  Car    120.012
  13    5    4  Car  Car  Car    119.885


TORSION ANGLES
   3    2    1    6    179.974
   3    2    1    7      0.026
   3    2    1    9    180.000
  12    2    1    6      0.026
  12    2    1    7    179.974
  12    2    1    9    180.000
   4    3    2    1    179.974
   4    3    2   12      0.026
  11    3    2    1      0.026
  11    3    2   12    179.974
   5    4    3    2    179.974
   5    4    3   11      0.026
  10    4    3    2      0.026
  10    4    3   11    179.974
   8    5    4    3    179.974
   8    5    4   10      0.026
  13    5    4    3      0.026
  13    5    4   10    179.974
  16    8    5    4      0.026
  16    8    5   13    179.974
  17    8    5    4    179.974
  17    8    5   13      0.026
   4   10   15   12      0.026
  14   11    3    2    179.974
  14   11    3    4      0.026
  15   12    2    1    179.974
  15   12    2    3      0.026
   5   13   14   11      0.026
  13   14   11    3      0.026
  10   15   12    2      0.026
  15   10    4    3      0.026
  15   10    4    5    179.974
  14   13    5    4      0.026
  14   13    5    8    179.974


CHIRAL ATOMS
   S     1 is chiral: counterclockwise
   N     8 is chiral: counterclockwise